MMsINC Database Search


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MMsINC code: MMs02276972

Type: Neutral
Formula: C₂₁H₂₀N₂O₃

SMILES:

Oc1c2c(ccc1C(=O)NCCc1ccc(NC(=O)C)cc1)cccc2

InChI:

InChI=1/C21H20N2O3/c1-14(24)23-17-9-6-15(7-10-17)12-13-22-21(26)19-11-8-16-4-2-3-5-18(16)20(19)25/h2-11,25H,12-13H2,1H3,(H,22,26)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.4118 kcal/mol

Physical Properties
Molecular Weight: 348.402 g/mol	logS: -5.08576	SlogP: 3.47627	Reactive groups: 0

Topological Properties
Globularity: 0.0239533	Sterimol/B1: 2.87653	Sterimol/B2: 3.72848	Sterimol/B3: 4.39482
Sterimol/B4: 4.65855	Sterimol/L: 21.9909

Surface and Volume Properties
Accessible surface: 629.324	Positive charged surface: 375.142	Negative charged surface: 244.713	Volume: 338.5
Hydrophobic surface: 505.767	Hydrophilic surface: 123.557

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.